CsKBeF4

Alexandria ALEX

Alex-ID: agm090037673 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CsKBeF4

Alex-ID

agm090037673

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

535.70

Å³

晶胞参数 a

5.8467

晶胞参数 b

9.0739

晶胞参数 c

10.0977

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsKBeF4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-3.3157

eV/atom

校正后总能量

-138.3073

原始总能量

-138.3073

电子结构

间接带隙

6.3128

直接带隙

6.3259

费米能级态密度

0.0000

总磁矩

0.6333

μB

其他信息

原型 ID

ABCD4_432_spg33

分解产物

Cs2BeF4 K2BeF4

计算时间

2025-03-25 04:56:26

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090037673).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm090037673
data_agm090037673
_cell_length_a     5.84666
_cell_length_b     9.07389
_cell_length_c     10.09771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.70271
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.25000 0.97146 0.32665 1.00000
  Cs2 Cs 0.75000 0.02854 0.67335 1.00000
  Cs3 Cs 0.75000 0.52854 0.82665 1.00000
  Cs4 Cs 0.25000 0.47146 0.17335 1.00000
  K1 K 0.75000 0.37550 0.40791 1.00000
  K2 K 0.25000 0.62450 0.59209 1.00000
  K3 K 0.25000 0.12450 0.90791 1.00000
  K4 K 0.75000 0.87550 0.09209 1.00000
  Be1 Be 0.75000 0.22344 0.07365 1.00000
  Be2 Be 0.25000 0.77656 0.92635 1.00000
  Be3 Be 0.25000 0.27656 0.57365 1.00000
  Be4 Be 0.75000 0.72344 0.42635 1.00000
  F1 F 0.52994 0.14064 0.12242 1.00000
  F2 F 0.47006 0.85936 0.87758 1.00000
  F3 F 0.47006 0.35936 0.62242 1.00000
  F4 F 0.52994 0.64064 0.37758 1.00000
  F5 F 0.97006 0.64064 0.37758 1.00000
  F6 F 0.02994 0.35936 0.62242 1.00000
  F7 F 0.02994 0.85936 0.87758 1.00000
  F8 F 0.97006 0.14064 0.12242 1.00000
  F9 F 0.75000 0.21899 0.91772 1.00000
  F10 F 0.25000 0.78101 0.08228 1.00000
  F11 F 0.25000 0.28101 0.41772 1.00000
  F12 F 0.75000 0.71899 0.58228 1.00000
  F13 F 0.25000 0.11352 0.62593 1.00000
  F14 F 0.75000 0.88648 0.37407 1.00000
  F15 F 0.75000 0.38648 0.12593 1.00000
  F16 F 0.25000 0.61352 0.87407 1.00000

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